SCHEMBL7896771

SCHEMBL7896771

CCc1cc(CC)c(-n2nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[n+]2[O-])cc1CC

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.36
MAPT P10636 3/20 0.36
POLB P06746 2/20 0.36
HTT P42858 3/20 0.35
TXNRD1 Q16881 1/20 0.35
TXNRD3 Q86VQ6 1/20 0.35
TXNRD2 Q9NNW7 1/20 0.35
SMN1; SMN2 Q16637 2/20 0.34
MITF O75030 2/20 0.34
GPR35 Q9HC97 2/20 0.31
KMT2A Q03164 5/20 0.31
MEN1 O00255 4/20 0.31
CREBBP Q92793 1/20 0.30
NPC1 O15118 1/20 0.30
MTOR P42345 1/20 0.30
RAB9A P51151 1/20 0.30
TDP1 Q9NUW8 5/20 0.30
CYP1A2 P05177 2/20 0.30
CYP2C9 P11712 2/20 0.30
LMNA P02545 1/20 0.30

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL3279546 0.81 GAA (0.46) ALDH1A1MAPTPOLBHTTTXNRD1
SCHEMBL3280460 0.81 MAPT (0.38) ALDH1A1MAPTPOLBHTTTXNRD1
SCHEMBL3279977 0.81 ALDH1A1 (0.38) ALDH1A1MAPTPOLBHTTTXNRD1
SCHEMBL7896311 0.80 NPBWR1 (0.40) ALDH1A1MAPTPOLBHTTTXNRD1
SCHEMBL3279057 0.79 ALDH1A1 (0.49) ALDH1A1MAPTPOLBHTTTXNRD1
SCHEMBL3278070 0.78 MEN1 (0.41) ALDH1A1MAPTPOLBHTTSMN1; SMN2
SCHEMBL3282839 0.78 MEN1 (0.41) ALDH1A1MAPTPOLBHTTSMN1; SMN2
SCHEMBL3279173 0.76 ALDH1A1 (0.47) ALDH1A1HTTTXNRD1TXNRD3TXNRD2
SCHEMBL3277947 0.76 MEN1 (0.41) ALDH1A1MAPTPOLBHTTTXNRD1
SCHEMBL3283459 0.75 HSP90AA1 (0.44) ALDH1A1MAPTPOLBHTTTXNRD1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6187170-B1 SYSTEM FOR THE ELECTROCHEMICAL CLEAVAGE OF COMPOUNDS WHICH INCLUDES A MEDIATOR AND AT LEAST TWO ELECTRODES FOR THE ELECTROCHEMICAL ACTIVATION OF THE MEDIATOR Consortium für elektrochemische Industrie GmbH (DE) 2001-02-13 US disclosed